Fluorine in PDB 3r9h: CDK2 in Complex with Inhibitor Rc-2-142

All present enzymatic activity of CDK2 in Complex with Inhibitor Rc-2-142:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Rc-2-142, PDB code: 3r9h was solved by S.Betzi, R.Alam, H.Han, A.Becker, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.78 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.450, 72.040, 72.450, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.9

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor Rc-2-142 (pdb code 3r9h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CDK2 in Complex with Inhibitor Rc-2-142, PDB code: 3r9h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CDK2 in Complex with Inhibitor Rc-2-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 in Complex with Inhibitor Rc-2-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F606 b:46.2 occ:1.00 F27 A:Z67606 0.0 46.2 1.0 C25 A:Z67606 1.4 43.5 1.0 C26 A:Z67606 2.4 43.9 1.0 C24 A:Z67606 2.4 42.4 1.0 N20 A:Z67606 2.8 37.7 1.0 C21 A:Z67606 3.7 44.3 1.0 C23 A:Z67606 3.7 43.6 1.0 OD1 A:ASN132 3.8 33.0 1.0 C6 A:Z67606 3.8 32.6 1.0 O A:GLN131 4.0 19.6 1.0 CB A:ALA144 4.2 21.2 1.0 CA A:ASN132 4.2 20.0 1.0 C22 A:Z67606 4.2 43.9 1.0 CB A:ASP145 4.5 40.8 1.0 S5 A:Z67606 4.5 26.2 1.0 O9 A:Z67606 4.5 32.6 1.0 CG A:ASN132 4.6 28.1 1.0 C1 A:Z67606 4.6 30.2 1.0 N A:ASP145 4.6 32.7 1.0 C A:GLN131 4.8 19.9 1.0 CB A:ASN132 4.8 24.5 1.0 F28 A:Z67606 4.9 45.2 1.0 N A:ASN132 4.9 18.4 1.0 CA A:ASP145 4.9 38.6 1.0 C A:ALA144 4.9 27.9 1.0

Fluorine binding site 2 out of 2 in the CDK2 in Complex with Inhibitor Rc-2-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK2 in Complex with Inhibitor Rc-2-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F606 b:45.2 occ:1.00 F28 A:Z67606 0.0 45.2 1.0 C23 A:Z67606 1.4 43.6 1.0 C22 A:Z67606 2.4 43.9 1.0 C24 A:Z67606 2.5 42.4 1.0 N20 A:Z67606 2.9 37.7 1.0 O9 A:Z67606 3.1 32.6 1.0 C6 A:Z67606 3.2 32.6 1.0 CG A:LYS33 3.2 44.7 1.0 CD2 A:PHE80 3.3 20.2 1.0 CE2 A:PHE80 3.3 20.6 1.0 CB A:LYS33 3.6 42.6 1.0 O A:HOH341 3.6 22.8 1.0 C21 A:Z67606 3.7 44.3 1.0 C25 A:Z67606 3.7 43.5 1.0 CG2 A:VAL18 3.8 46.0 1.0 CG1 A:VAL18 4.0 45.5 1.0 C26 A:Z67606 4.2 43.9 1.0 CG A:PHE80 4.4 20.8 1.0 CZ A:PHE80 4.4 20.1 1.0 C1 A:Z67606 4.5 30.2 1.0 CB A:VAL18 4.5 45.8 1.0 CD A:LYS33 4.7 45.2 1.0 CA A:LYS33 4.7 41.8 1.0 NZ A:LYS33 4.7 45.5 1.0 F27 A:Z67606 4.9 46.2 1.0 N A:LYS33 5.0 38.8 1.0

E.Schonbrunn, S.Betzi, R.Alam, M.P.Martin, A.Becker, H.Han, R.Francis, R.Chakrasali, S.Jakkaraj, A.Kazi, S.M.Sebti, C.L.Cubitt, A.W.Gebhard, L.A.Hazlehurst, J.S.Tash, G.I.Georg. Development of Highly Potent and Selective Diaminothiazole Inhibitors of Cyclin-Dependent Kinases. J.Med.Chem. V. 56 3768 2013.
ISSN: ISSN 0022-2623
PubMed: 23600925
DOI: 10.1021/JM301234K